ContaminantDB: Benzenesulfonamide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:39:39 UTC

Update Date

2016-11-09 01:13:44 UTC

Accession Number

CHEM008155

Identification

Common Name

Benzenesulfonamide

Class

Small Molecule

Description

Not Available

Contaminant Sources

My Exposome Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Benzenesulphonamide	Generator
Benzenesulfonamide monosodium salt	MeSH

Chemical Formula

C₆H₇NO₂S

Average Molecular Mass

157.190 g/mol

Monoisotopic Mass

157.020 g/mol

CAS Registry Number

98-10-2

IUPAC Name

benzenesulfonamide

Traditional Name

benzenesulfonamide

SMILES

NS(=O)(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)

InChI Key

KHBQMWCZKVMBLN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Organosulfonic acid amide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	6.13 g/L	ALOGPS
logP	0.32	ALOGPS
logP	0.58	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	10.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.16 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	38.22 m³·mol⁻¹	ChemAxon
Polarizability	14.65 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9500000000-3dd15a93db857a1d2d94	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-054k-9300000000-7f36aa39e6362f56ff31	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-0zi1-9100000000-f471940551b5357ce197	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 180V, Positive	splash10-0udi-9000000000-34886a87a32b1e2bee23	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 150V, Positive	splash10-0udi-9000000000-749f0f095c3dbdbd33f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-052b-9300000000-9856e5934321174f0946	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-052b-9300000000-2fa801a9147dc0db9348	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-052b-9500000000-ac10c38bd499ed546816	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0007-6900000000-ed4eb7708a85c06f007b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-01r6-9000000000-2b53574f62aeb4b7b870	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Negative	splash10-03di-9000000000-1255091cd621d19e69fd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0a4l-9800000000-278c3015e0441efdeea1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0a4i-2900000000-219376eb59599463de35	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0006-9100000000-61664b0973e44cd479de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-002f-9000000000-e4d89d72d403bc1ea0ed	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 150V, Negative	splash10-03di-9000000000-8b5eb6e5137a07bc02a2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 180V, Negative	splash10-03di-9000000000-8f4ef9a4414fcdb2d3bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-fce1757162865b7c5690	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2900000000-6dc42b0d42228054d072	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-9100000000-eeb8b493302e66701c80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-c3b2e45ac889bb914eb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2900000000-6861989f8ee219a32aa4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-e6bd2fb641348fdaf4fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-43c9ee4b948b77576ec7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004l-8900000000-ad83f92a75b72c0474dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-016r-9000000000-efe005bf4514e1d18290	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

7370

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Benzenesulfonamide (CHEM008155)

Structure for CHEM008155: Benzenesulfonamide